2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate

C18H28O4 — CID 173267241

IUPAC2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate
SMILESCCCCC(CC)COCCOOC(=O)c1cccc(C)c1
InChIInChI=1S/C18H28O4/c1-4-6-9-16(5-2)14-20-11-12-21-22-18(19)17-10-7-8-15(3)13-17/h7-8,10,13,16H,4-6,9,11-12,14H2,1-3H3
InChIKeySMBNEJGCNDQAOO-UHFFFAOYSA-N
MW308.42 g/mol
LogP4.32
Rot. Bonds11

About 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate

2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate (PubChem CID 173267241) has the molecular formula C18H28O4 and a molecular weight of 308.42 g/mol. Its IUPAC name is 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate.

Molecular Properties

Compound Name2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate
PubChem CID173267241
Molecular FormulaC18H28O4
Molecular Weight308.42 g/mol
Exact Mass308.20
IUPAC Name2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate
SMILESCCCCC(CC)COCCOOC(=O)c1cccc(C)c1
InChIInChI=1S/C18H28O4/c1-4-6-9-16(5-2)14-20-11-12-21-22-18(19)17-10-7-8-15(3)13-17/h7-8,10,13,16H,4-6,9,11-12,14H2,1-3H3
InChIKeySMBNEJGCNDQAOO-UHFFFAOYSA-N
XLogP4.32
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2-(2-ethylhexoxy)ethyl 4-[bis(ethenyl)-ethylsilyl]benzenecarboperoxoate
CID 173267997
2-butoxyethyl 3-methoxybenzenecarboperoxoate
CID 173266917
tridecan-5-yl 3-methylbenzoate
CID 531568
2-ethylhexyl 3-(dimethylamino)benzoate
CID 141093036
bis[bis(2-ethylhexoxy)phosphoryl] benzene-1,3-dicarboxylate
CID 87200738
2-[2-[2-[2-(2-ethylhexoxy)ethoxy]ethoxy]ethoxy]ethyl 4-hydroxybenzoate
CID 156631959
tetradecan-4-yl 3-methylbenzoate
CID 531571
heptadecyl 3-methylbenzoate
CID 530478
1-(3,4-dimethylphenyl)-2-(2-ethylhexoxy)ethanone
CID 43800419
pentadecan-2-yl 3-methylbenzoate
CID 531573
butyl 3-methylbenzoate;propan-2-yl 3-methylbenzoate
CID 70234779
bis(8-ethylundecan-5-yl) benzene-1,3-dicarboxylate
CID 69419554

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate?
The IUPAC name of 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate (CID 173267241) is 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate.
What is the SMILES notation for 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate?
The canonical SMILES for 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate is CCCCC(CC)COCCOOC(=O)c1cccc(C)c1.
What is the InChIKey of 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate?
The InChIKey is SMBNEJGCNDQAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28O4/c1-4-6-9-16(5-2)14-20-11-12-21-22-18(19)17-10-7-8-15(3)13-17/h7-8,10,13,16H,4-6,9,11-12,14H2,1-3H3.
What are the key properties of 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate?
2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate has a molecular weight of 308.42 g/mol, XLogP of 4.32, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethylhexoxy)ethyl 3-methylbenzenecarboperoxoate is sourced from PubChem (CID 173267241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).